{"id":"W1971591290","doi":"10.1002/qua.20533","title":"Estimation of Hammett sigma constants of substituted benzenes through accurate density‐functional calculation of core‐electron binding energy shifts","year":2005,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":79,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"","keywords":"Substituent; Chemistry; Hammett equation; Density functional theory; Molecule; Absolute deviation; Sigma; Computational chemistry; Physical chemistry; Reaction rate constant; Analytical Chemistry (journal); Stereochemistry; Physics; Quantum mechanics; Organic chemistry; Mathematics; Statistics; Kinetics","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00008327035,0.0001446126,0.000331086,0.00005346207,0.00003075133,0.000007868333,0.0002027004,0.00004723879,0.00006049321],"category_scores_gemma":[0.00005479335,0.0001404193,0.0001759202,0.0001214844,0.000138816,0.0003447814,0.00005071017,0.0001404509,5.130655e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009372416,"about_ca_system_score_gemma":0.000114556,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003117078,"about_ca_topic_score_gemma":7.896072e-7,"domain_scores_codex":[0.9984458,0.00001095595,0.0007798546,0.0001227758,0.0005159406,0.0001246611],"domain_scores_gemma":[0.9973662,0.0001711796,0.001459597,0.00008957656,0.0008767737,0.00003663784],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002321504,0.0002378701,0.002913317,0.00002904718,0.0005647126,0.000001546181,0.0001195571,0.06212889,0.9132512,0.01838994,0.00009382141,0.002037906],"study_design_scores_gemma":[0.0007608052,0.00002002599,0.0005297679,0.0001664684,0.00006409399,0.000006666215,0.00007976399,0.007765036,0.9635395,0.02692376,0.00003983338,0.0001042349],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8861166,0.00009008959,0.1130286,0.00008860977,0.0001340301,0.00002364203,0.00005110678,0.000003996659,0.0004633601],"genre_scores_gemma":[0.9981793,0.00001621684,0.001357909,0.000007322554,0.0003243203,0.000001396549,0.00008279668,0.00001103263,0.00001969188],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1120627,"threshold_uncertainty_score":0.5726135,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02329066263289625,"score_gpt":0.2972504583865408,"score_spread":0.2739597957536445,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}